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Ca4InSnHg2

Alexandria ALEX

Alex-ID: agm044876967 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca4InSnHg2
Alex-ID
agm044876967
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.51
ų
Cell a
9.4097
Å
Cell b
9.4097
Å
Cell c
9.4097
Å
α angle
33.37
°
β angle
33.37
°
γ angle
33.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4InSnHg2
Ca
4.00 · 50.0%
In
1.00 · 12.5%
Sn
1.00 · 12.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.5657
eV/atom
Corrected total energy
-20.0278
eV
Raw total energy
-20.0278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ca3In2Hg Ca3InHg2 Ca2SnHg

Computed at

2024-12-30 23:04:01

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044876967).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm044876967
data_agm044876967
_cell_length_a     9.40972
_cell_length_b     9.40972
_cell_length_c     9.40972
_cell_angle_alpha  33.37432
_cell_angle_beta   33.37432
_cell_angle_gamma  33.37432
_cell_volume       224.51039
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.62634 0.62634 0.62634 1.00000
  Ca2 Ca 0.12299 0.12299 0.12299 1.00000
  Ca3 Ca 0.87701 0.87701 0.87701 1.00000
  Ca4 Ca 0.37366 0.37366 0.37366 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.24334 0.24334 0.24334 1.00000
  Hg2 Hg 0.75666 0.75666 0.75666 1.00000
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